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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -15.4827513 | -15.9030370 | 0.4202857 | 0.0000000 | 15.9030370 | ||||||
cm-1 | 1852.1 | 2733.5 | -881.4 | ||||||||
eV | -421.307 | 0.230 | -421.077 | -432.744 | 0.339 | -432.405 | 11.437 | -0.109 | 11.327 | 0.000 | 432.744 |